methyl (3aS,6aS)-5-(3-chloro-4-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

C14H11ClN4O5 — CID 7481134

IUPACmethyl (3aS,6aS)-5-(3-chloro-4-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(N=O)[C@@H]2C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@H]12
InChIInChI=1S/C14H11ClN4O5/c1-6-3-4-7(5-8(6)15)18-12(20)9-10(14(22)24-2)16-19(17-23)11(9)13(18)21/h3-5,9,11H,1-2H3/t9-,11+/m1/s1
InChIKeyIUOAIADSKHKEMQ-KOLCDFICSA-N
MW350.72 g/mol
LogP1.03
Rot. Bonds3

About methyl (3aS,6aS)-5-(3-chloro-4-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

methyl (3aS,6aS)-5-(3-chloro-4-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 7481134) has the molecular formula C14H11ClN4O5 and a molecular weight of 350.72 g/mol. Its IUPAC name is methyl (3aS,6aS)-5-(3-chloro-4-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aS)-5-(3-chloro-4-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID7481134
Molecular FormulaC14H11ClN4O5
Molecular Weight350.72 g/mol
Exact Mass350.04
IUPAC Namemethyl (3aS,6aS)-5-(3-chloro-4-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(N=O)[C@@H]2C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@H]12
InChIInChI=1S/C14H11ClN4O5/c1-6-3-4-7(5-8(6)15)18-12(20)9-10(14(22)24-2)16-19(17-23)11(9)13(18)21/h3-5,9,11H,1-2H3/t9-,11+/m1/s1
InChIKeyIUOAIADSKHKEMQ-KOLCDFICSA-N
XLogP1.03
TPSA108.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.72
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl (3aS,6aR)-5-(3,4-dichlorophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7493357
methyl (3aR,6aS)-5-(3-chlorophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7493317
methyl (3aS,6aS)-5-(4-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7481103
methyl (3aS,6aS)-1-acetyl-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7316044
methyl (3aS,6aR)-5-(3-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7480948
ethyl (3aR,6aR)-5-(4-chlorophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7474321
ethyl (3aR,6aR)-5-(4-methoxyphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7473824
ethyl 5-(4-iodophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 4638845
ethyl (3aS,6aR)-5-(4-bromophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7480852
ethyl 5-(2,6-dichlorophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3776725
methyl 5-(4-chlorophenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 5111085
methyl (3aS,6aR)-5-benzyl-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7493097

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aS)-5-(3-chloro-4-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of methyl (3aS,6aS)-5-(3-chloro-4-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 7481134) is methyl (3aS,6aS)-5-(3-chloro-4-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for methyl (3aS,6aS)-5-(3-chloro-4-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for methyl (3aS,6aS)-5-(3-chloro-4-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is COC(=O)C1=NN(N=O)[C@@H]2C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@H]12.
What is the InChIKey of methyl (3aS,6aS)-5-(3-chloro-4-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is IUOAIADSKHKEMQ-KOLCDFICSA-N. The full InChI is InChI=1S/C14H11ClN4O5/c1-6-3-4-7(5-8(6)15)18-12(20)9-10(14(22)24-2)16-19(17-23)11(9)13(18)21/h3-5,9,11H,1-2H3/t9-,11+/m1/s1.
What are the key properties of methyl (3aS,6aS)-5-(3-chloro-4-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
methyl (3aS,6aS)-5-(3-chloro-4-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 350.72 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aS)-5-(3-chloro-4-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 7481134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).